Detailed information for compound 1738157

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.336 | Formula: C20H14N2O5
  • H donors: 1 H acceptors: 4 LogP: 1.85 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(=O)Nc1ccc2c(c1)c(=O)n(c1c2C(=O)c2c1cccc2)C
  • InChi: 1S/C20H14N2O5/c1-22-16-12-5-3-4-6-13(12)17(23)15(16)11-8-7-10(9-14(11)19(22)25)21-18(24)20(26)27-2/h3-9H,1-2H3,(H,21,24)
  • InChiKey: QIOUDCFLNOPSKM-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Histone deacetylase family protein 0.0063 0.2574 0.2574
Schistosoma mansoni histone deacetylase 0.0222 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0222 1 1
Loa Loa (eye worm) histone deacetylase 11 0.0063 0.2574 0.2574
Brugia malayi Histone deacetylase 1 0.0222 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0042 0.158 0.158
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0181 0.0181
Loa Loa (eye worm) histone deacetylase 0.0063 0.2574 0.2574
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.145 0.145
Loa Loa (eye worm) hypothetical protein 0.0063 0.2574 0.2574
Loa Loa (eye worm) histone deacetylase 3 0.0222 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0063 0.2574 0.2574
Leishmania major histone deacetylase, putative 0.0222 1 1
Entamoeba histolytica histone deacetylase, putative 0.0222 1 0.5
Echinococcus granulosus histone deacetylase 6 0.0063 0.2574 0.2574
Trichomonas vaginalis histone deacetylase, putative 0.0222 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0222 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0181 0.0181
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0042 0.158 0.158
Loa Loa (eye worm) hypothetical protein 0.0222 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0222 1 1
Echinococcus granulosus histone deacetylase 6 0.0063 0.2574 0.2574
Loa Loa (eye worm) histone deacetylase 1 0.0222 1 1
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0181 0.0181
Echinococcus granulosus histone deacetylase 6 0.0063 0.2574 0.2574
Schistosoma mansoni histone deacetylase hda2 0.0063 0.2574 0.2574
Echinococcus multilocularis histone deacetylase 0.0063 0.2574 0.2574
Echinococcus granulosus histone deacetylase 7 0.0063 0.2574 0.2574
Toxoplasma gondii histone deacetylase HDAC3 0.0222 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0222 1 1
Giardia lamblia Histone deacetylase 0.0222 1 0.5
Echinococcus granulosus histone deacetylase 0.0063 0.2574 0.2574
Schistosoma mansoni histone deacetylase 0.0222 1 1
Echinococcus granulosus histone deacetylase 1 0.0222 1 1
Leishmania major histone deacetylase, putative 0.0222 1 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0063 0.2574 0.2574
Loa Loa (eye worm) histone deacetylase 7A 0.0063 0.2574 0.2574
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0181 0.0181
Echinococcus multilocularis histone deacetylase 1 0.0222 1 1
Brugia malayi Histone deacetylase family protein 0.0063 0.2574 0.2574
Echinococcus multilocularis histone deacetylase 3 0.0222 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0222 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0222 1 1
Echinococcus multilocularis histone deacetylase 8 0.0063 0.2574 0.2574
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0181 0.0181
Echinococcus granulosus histone deacetylase 8 0.0063 0.2574 0.2574
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0222 1 1
Echinococcus multilocularis histone deacetylase 7 0.0063 0.2574 0.2574
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1761 0.1761
Schistosoma mansoni histone deacetylase 4 5 0.0063 0.2574 0.2574
Plasmodium falciparum histone deacetylase 1 0.0222 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0222 1 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0181 0.0181
Echinococcus granulosus histone deacetylase 3 0.0222 1 1
Schistosoma mansoni histone deacetylase hda2 0.0063 0.2574 0.2574
Loa Loa (eye worm) hypothetical protein 0.0037 0.132 0.132
Schistosoma mansoni voltage-gated potassium channel 0.0046 0.1761 0.1761
Echinococcus multilocularis histone deacetylase 6 0.0063 0.2574 0.2574
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0042 0.158 0.158
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0039 0.145 0.145
Trichomonas vaginalis histone deacetylase, putative 0.0222 1 1
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0181 0.0181
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0222 1 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0042 0.158 0.158
Echinococcus multilocularis histone deacetylase 6 0.0063 0.2574 0.2574
Trichomonas vaginalis histone deacetylase, putative 0.0222 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0222 1 1
Plasmodium vivax histone deacetylase 1, putative 0.0222 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0181 0.0181
Onchocerca volvulus Histone deacetylase 10 homolog 0.0063 0.2574 0.5
Echinococcus multilocularis histone deacetylase 6 0.0063 0.2574 0.2574
Brugia malayi histone deacetylase 11 0.0063 0.2574 0.2574
Trypanosoma brucei histone deacetylase 1 0.0222 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 111 uM Inhibition of recombinant Tdp1 (unknown origin) using 5'-[32P]-labeled single-stranded DNA oligonucleotide containing 3'-phosphotyrosine as substrate after 15 mins by PAGE analysis ChEMBL. 23259865
Inhibition (binding) Inhibition of recombinant Top1 (unknown origin) using 3'-[32P]-end-labeled 117 bp oligonucleotide as substrate after 20 mins by SDS-PAGE analysis ChEMBL. 23259865
Ratio (binding) < 1 Activation of human RXRalpha activity expressed in COS1 cells assessed as induction ratio at 50 uM after 12 hrs by RXRE-luciferase reporter gene assay relative to untreated control ChEMBL. 23472886

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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